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PUBCHEM-ZINC06412316

 MMsINC code: MMs03715520
Type: Neutral
Formula: C14H23N3O4
SMILES:   O1C(CCC1N1C=C(COC(CC)C)C(=NC1=O)N)CO
InChI:   InChI=1/C14H23N3O4/c1-3-9(2)20-8-10-6-17(14(19)16-13(10)15)12-5-4-11(7-18)21-12/h6,9,11-12,18H,3-5,7-8H2,1-2H3,(H2,15,16,19)/t9-,11-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.3666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.355 g/mol  logS: -1.88945  SlogP: 0.9756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109964  Sterimol/B1: 2.30731  Sterimol/B2: 2.54478  Sterimol/B3: 5.54638
  Sterimol/B4: 8.0709  Sterimol/L: 15.1954 
 
 Surface and Volume Properties
  Accessible surface: 553.202  Positive charged surface: 406.53  Negative charged surface: 146.672  Volume: 286.25
  Hydrophobic surface: 336.758  Hydrophilic surface: 216.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.